ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate

C11H16N2O3 — CID 137281227

IUPACethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate
SMILESCCOC(=O)CCCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H16N2O3/c1-3-16-11(15)6-4-5-9-12-8(2)7-10(14)13-9/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyWCOMZIOUEHBGBD-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.96
Rot. Bonds5

About ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate

ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate (PubChem CID 137281227) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate
PubChem CID137281227
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nameethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate
SMILESCCOC(=O)CCCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C11H16N2O3/c1-3-16-11(15)6-4-5-9-12-8(2)7-10(14)13-9/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyWCOMZIOUEHBGBD-UHFFFAOYSA-N
XLogP0.96
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate?
The IUPAC name of ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate (CID 137281227) is ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate is CCOC(=O)CCCc1nc(C)cc(=O)[nH]1.
What is the InChIKey of ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate?
The InChIKey is WCOMZIOUEHBGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-16-11(15)6-4-5-9-12-8(2)7-10(14)13-9/h7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate?
ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate has a molecular weight of 224.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)butanoate is sourced from PubChem (CID 137281227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).